4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine

C30H37NO4 — CID 20803698

IUPAC4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OCc1ccccc1
InChIInChI=1S/C30H37NO4/c1-5-6-18-33-28-26-19-24(31-20-22-12-15-25(32-4)16-13-22)14-17-27(26)35-30(2,3)29(28)34-21-23-10-8-7-9-11-23/h7-17,19,28-29,31H,5-6,18,20-21H2,1-4H3
InChIKeyQTPBXSJVNDUDGA-UHFFFAOYSA-N
MW475.63 g/mol
LogP6.92
Rot. Bonds11

About 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine

4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 20803698) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
PubChem CID20803698
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OCc1ccccc1
InChIInChI=1S/C30H37NO4/c1-5-6-18-33-28-26-19-24(31-20-22-12-15-25(32-4)16-13-22)14-17-27(26)35-30(2,3)29(28)34-21-23-10-8-7-9-11-23/h7-17,19,28-29,31H,5-6,18,20-21H2,1-4H3
InChIKeyQTPBXSJVNDUDGA-UHFFFAOYSA-N
XLogP6.92
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
CID 20804212
N-benzyl-4-butoxy-3-[(4-fluorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804802
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804215
3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804067
N-benzyl-4-ethoxy-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804807
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803910
[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804168
4-ethoxy-3-methoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804283
3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 20803698) is 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine is CCCCOC1c2cc(NCc3ccc(OC)cc3)ccc2OC(C)(C)C1OCc1ccccc1.
What is the InChIKey of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine?
The InChIKey is QTPBXSJVNDUDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO4/c1-5-6-18-33-28-26-19-24(31-20-22-12-15-25(32-4)16-13-22)14-17-27(26)35-30(2,3)29(28)34-21-23-10-8-7-9-11-23/h7-17,19,28-29,31H,5-6,18,20-21H2,1-4H3.
What are the key properties of 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine?
4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine has a molecular weight of 475.63 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).